2-{10-nitro-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoic acid

• ChemBase编号: 233406
• 分子式: C19H10N2O6
• 平均质量: 362.2925
• 单一同位素质量: 362.05388605
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3c([N+](=O)[O-])cc2)c1c(C(=O)O)cccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c3c1cccc3c(=O)n(c2=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H10N2O6/c22-17-12-6-3-5-10-15(21(26)27)9-8-13(16(10)12)18(23)20(17)14-7-2-1-4-11(14)19(24)25/h1-9H,(H,24,25)
• InChIKey: MVCXDTPJHCXZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{10-nitro-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoic acid
• IUPAC传统名: 2-{10-nitro-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}benzoic acid
• 别名: 2-(6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)benzoic acid

登记号

• MDL号: MFCD00660835
• PubChem SID: 164289316
• PubChem CID: 3248468

理论计算性质

• Acid pKa: 3.3378577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0152181
• LogD (pH = 7.4): -0.25570464
• Log P: 3.1621015
• 摩尔折射率: 95.0202 cm^3
• 极化性: 35.835384 Å^3
• 极化表面积: 120.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.866

产品相关信息

• 纯度: 95%